deepmd.dpmodel.utils.env_mat_stat

deepmd.dpmodel.utils.env_mat_stat#

Classes#

`EnvMatStat`	A base class to store and calculate the statistics of the environment matrix.
`EnvMatStatSe`	Environmental matrix statistics for the se_a/se_r environmental matrix.

Functions#

merge_env_stat(→ None)

Merge descriptor env mat stats from link_obj into base_obj.

Module Contents#

deepmd.dpmodel.utils.env_mat_stat.merge_env_stat(base_obj: deepmd.dpmodel.descriptor.Descriptor | deepmd.dpmodel.descriptor.DescriptorBlock, link_obj: deepmd.dpmodel.descriptor.Descriptor | deepmd.dpmodel.descriptor.DescriptorBlock, model_prob: float = 1.0) → None[source]#

Merge descriptor env mat stats from link_obj into base_obj.

Uses probability-weighted merging: merged = base_stats + link_stats * model_prob, where model_prob = link_prob / base_prob. Mutates base_obj.stats for chaining (3+ models).

Parameters:

base_objDescriptor or DescriptorBlock: The base descriptor whose stats will be updated.
link_objDescriptor or DescriptorBlock: The linked descriptor whose stats will be merged in.
model_probfloat: The probability weight ratio (link_prob / base_prob).

class deepmd.dpmodel.utils.env_mat_stat.EnvMatStat[source]#

Bases: deepmd.utils.env_mat_stat.EnvMatStat

A base class to store and calculate the statistics of the environment matrix.

compute_stat(env_mat: dict[str, deepmd.dpmodel.array_api.Array]) → dict[str, deepmd.utils.env_mat_stat.StatItem][source]#

Compute the statistics of the environment matrix for a single system.

Parameters:

env_matArray: The environment matrix.

Returns:

dict[str, StatItem]: The statistics of the environment matrix.

class deepmd.dpmodel.utils.env_mat_stat.EnvMatStatSe(descriptor: deepmd.dpmodel.descriptor.Descriptor | deepmd.dpmodel.descriptor.DescriptorBlock)[source]#